2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid

C11H14N2O3S2 — CID 116697506

IUPAC2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCC1SCCN(C(=O)c2nc(C(=O)O)cs2)C1C
InChIInChI=1S/C11H14N2O3S2/c1-6-7(2)17-4-3-13(6)10(14)9-12-8(5-18-9)11(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyLHAVUKJWENKOAO-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.81
Rot. Bonds2

About 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid

2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697506) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697506
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCC1SCCN(C(=O)c2nc(C(=O)O)cs2)C1C
InChIInChI=1S/C11H14N2O3S2/c1-6-7(2)17-4-3-13(6)10(14)9-12-8(5-18-9)11(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyLHAVUKJWENKOAO-UHFFFAOYSA-N
XLogP1.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid (CID 116697506) is 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid is CC1SCCN(C(=O)c2nc(C(=O)O)cs2)C1C.
What is the InChIKey of 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LHAVUKJWENKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-6-7(2)17-4-3-13(6)10(14)9-12-8(5-18-9)11(15)16/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid?
2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).